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Shantenu Jha

Publications and source records attributed to Shantenu Jha.

At least 19 recordsLinked to original sources

OpRAG: A Resource-Deterministic Runtime for GPU-Backed Multi-Stage RAG Workflows

Agentic retrieval-augmented generation (RAG) systems combine preprocessing, embedding, retrieval, memory access, context construction, generation, and vector-index updates. Although LLM decoding is GPU-bound, the surrounding orchestration layer can still limit end-to-end performance through serialization overhead, fragmented scheduling, inefficient batching, and CPU--GPU pipeline stalls. Existing frameworks provide flexible control flow, while distributed runtimes provide scalable task parallelism, but neither exposes RAG stages as resource-aware operators with deterministic execution semantics. We present OpRAG, a resource-deterministic distributed runtime for GPU-backed multi-stage RAG workflows. OpRAG models embedding, retrieval, reasoning, memory, and upsert as first-class operators and lowers them into communication-aware execution graphs. It combines an Arrow zero-copy data plane, persistent workers, bounded queues, CPU tokenizer prefetching, batched GPU embedding, and overlapped retrieval/generation execution to reduce non-model overhead around LLM inference. We evaluate OpRAG using Llama3-8B and Mistral-7B with FlashAttention~2, BF16 execution, and 32K RAG chunks. In end-to-end GPU pipeline experiments, OpRAG improves over the nearest competitor by 16.16% for Llama3-8B and 15.66% for Mistral-7B, and over RayScalableRAG by 20.57% and 20.71%, respectively. Against LangChain, LangGraph, CrewAI, and AutoGen, OpRAG is 17.77% and 17.48% faster than the best framework baseline. In Higress-style query serving, OpRAG reduces hybrid retrieval latency by 59.20--59.62% and generation-scenario latency by 52.48--53.55%, while preserving 100% Recall@5. These results show that optimizing the distributed orchestration layer can substantially improve GPU-backed multi-stage RAG without modifying the LLM decoding kernel.

cs.DC

[AAFLOW+] Stateful Operator Abstraction with Zero-Copy Distributed KV Cache Orchestration for Multi-Agent Workflows

Multi-agent LLM systems increasingly integrate retrieval, planning, and reasoning, but remain fundamentally text-centric, requiring agents to repeatedly recompute shared context through expensive prefill. Although single-request inference is known to be accelerated by KV-cache management, it is usually restricted to local serving scopes. We introduce AAFLOW+, a stateful extension of agentic workflow operators that makes KV cache a first-class distributed systems object. AAFLOW+ builds processes into communication-aware graphs that concurrently optimize data, prompts, and reusable model state. It also provides operators for KV materialization, transfer, fork, composition, and eviction. Its runtime enables zero-copy, transfer-aware execution, allowing agents to reuse long context without recomputation. AAFLOW+ reduces TTFT by up to 50.2x, achieves up to 7.63x reduced multi-agent compute cost at 16-agent scale, reduces KV memory by 1.72-6.10x, and increases throughput by more than 7.74x, based on an analytical cost model parameterized by empirical hardware microbenchmarks. The results demonstrate that KV transmission outperforms recomputation on networks with moderate to high bandwidth, making sure KV-state sharing greatly increases efficiency in multi-agent LLM systems by replacing text passing.

cs.DC

Hybrid Edge-HPC Systems for Low-Latency Data-Driven Inference

Emerging cyber-physical systems increasingly require low-latency inference from streaming sensor data while maintaining models that reflect complex and evolving physical processes. In many domains, however, model updates depend on high-fidelity simulations and training executed on remote high-performance computing (HPC) systems under batch scheduling. This creates a fundamental mismatch between the responsiveness required at the edge and the cost, throughput, and availability of simulation-driven model updates. We present RBF (Reverse Backfill), a hybrid edge-HPC learning and inference architecture that integrates low-latency edge inference with asynchronous, simulation-driven model improvement. RBF targets simulation-bounded settings in which model updates are constrained by simulation throughput and HPC scheduling delays, and reinterprets HPC backfilling by using opportunistic computation to improve model accuracy rather than system utilization. RBF decouples inference from simulation and training by deploying lightweight surrogate models at the edge while incorporating improved models asynchronously as they become available. The architecture supports pluggable surrogate models and orchestrates computation across heterogeneous infrastructure spanning edge devices, private 5G, cloud, and HPC resources. We instantiate RBF using a real-world digital agriculture deployment that couples edge sensing with computational fluid dynamics (CFD) simulations to infer airflow patterns in a large agricultural screenhouse. Our evaluation characterizes end-to-end system behavior under realistic constraints, quantifying simulation latency, training cost, inference throughput, and the impact of delayed model updates on prediction accuracy. Results demonstrate that RBF enables continuous, low-latency inference while improving model fidelity over time despite delayed and irregular model updates.

cs.DC

AAFLOW: Scalable Patterns for Agentic AI Workflows

Agentic workflows in large language model systems integrate retrieval, reasoning, and memory, but existing frameworks suffer from scalability and reproducibility limitations due to fragmented data orchestration, serialization overhead, and non-deterministic execution. Although these frameworks increase flexibility, they don't have a formal execution model that adheres to the principles of high-performance computing. We introduce AAFLOW, a unified distributed runtime that creates communication-efficient execution plans by modeling agentic workflows as an operator abstraction. Using Apache Arrow and Cylon, AAFLOW creates a zero-copy data plane that allows direct interoperability between preprocessing, embedding, and vector retrieval without the need for serialization overhead. To lower coordination costs, it uses resource-deterministic scheduling and asynchronous batching. While retaining comparable LLM generation throughput, experimental results demonstrate up to 4.64 times pipeline speedup and 2.8 times gains in embedding and upsert phases. Rather than LLM inference acceleration, these advantages result from enhanced data flow, batching, and communication efficiency.

cs.DC

Hybrid Quantum-HPC Middleware Systems for Adaptive Resource, Workload and Task Management

Hybrid quantum-classical applications pose significant resource management challenges due to heterogeneity and dynamism in both infrastructure and workloads. Quantum-HPC environments integrate quantum processing units (QPUs) with diverse classical resources (CPUs, GPUs), while applications span coupling patterns from tightly coupled execution to loosely coupled task parallelism with varying resource requirements. Traditional HPC schedulers lack visibility into application semantics and cannot respond to fluctuating resource availability at runtime. This paper presents a middleware-based approach for adaptive resource, workload, and task management in hybrid quantum-HPC systems. We make four contributions: (i) a conceptual four-layer middleware architecture that decomposes management across workflow, workload, task, and resource levels, enabling application-aware scheduling over heterogeneous quantum-HPC resources; (ii) a set of execution motifs capturing interaction and coupling characteristics of hybrid applications, realized as quantum mini-apps for systematic workload characterization; (iii) Pilot-Quantum, a middleware framework built on the pilot abstraction that enables late binding and dynamic resource allocation, adapting to resource and workload dynamics at runtime; and (iv) Q-Dreamer, a performance modeling toolkit providing reusable components for informed workload partitioning, including a circuit-cutting optimizer that analytically derives optimal partitioning strategies. Evaluation on heterogeneous HPC platforms (Perlmutter, NVIDIA DGX with H100/B200 GPUs) demonstrates efficient multi-backend orchestration across CPUs, GPUs, and QPUs for diverse execution motifs. Q-Dreamer predicts optimal circuit cutting configurations with up to 82% accuracy.

quant-ph

RHAPSODY: Execution of Hybrid AI-HPC Workflows at Scale

Hybrid AI-HPC workflows combine large-scale simulation, training, high-throughput inference, and tightly coupled, agent-driven control within a single execution campaign. These workflows impose heterogeneous and often conflicting requirements on runtime systems, spanning MPI executables, persistent AI services, fine-grained tasks, and low-latency AI-HPC coupling. Existing systems typically address only subsets of these requirements, limiting their ability to support emerging AI-HPC applications at scale. We present RHAPSODY, a multi-runtime middleware that enables concurrent execution of heterogeneous AI-HPC workloads through uniform abstractions for tasks, services, resources, and execution policies. Rather than replacing existing runtimes, RHAPSODY composes and coordinates them, allowing simulation codes, inference services, and agentic workflows to coexist within a single job allocation on leadership-class HPC platforms. We evaluate RHAPSODY with Dragon and vLLM on multiple HPC systems using representative heterogeneous, inference-at-scale, and tightly coupled AI-HPC workflows. Our results show that RHAPSODY introduces minimal runtime overhead, sustains increasing heterogeneity at scale, achieves near-linear scaling for high-throughput inference workloads, and data- and control-efficient coupling between AI and HPC tasks in agentic workflows.

cs.DC

Adaptive Protein Design Protocols and Middleware

Computational protein design is experiencing a transformation driven by AI/ML. However, the range of potential protein sequences and structures is astronomically vast, even for moderately sized proteins. Hence, achieving convergence between generated and predicted structures demands substantial computational resources for sampling. The Integrated Machine-learning for Protein Structures at Scale (IMPRESS) offers methods and advanced computing systems for coupling AI to high-performance computing tasks, enabling the ability to evaluate the effectiveness of protein designs as they are developed, as well as the models and simulations used to generate data and train models. This paper introduces IMPRESS and demonstrates the development and implementation of an adaptive protein design protocol and its supporting computing infrastructure. This leads to increased consistency in the quality of protein design and enhanced throughput of protein design due to dynamic resource allocation and asynchronous workload execution.

cs.DC

Integrating and Characterizing HPC Task Runtime Systems for hybrid AI-HPC workloads

Scientific workflows increasingly involve both HPC and machine-learning tasks, combining MPI-based simulations, training, and inference in a single execution. Launchers such as Slurm's srun constrain concurrency and throughput, making them unsuitable for dynamic and heterogeneous workloads. We present a performance study of RADICAL-Pilot (RP) integrated with Flux and Dragon, two complementary runtime systems that enable hierarchical resource management and high-throughput function execution. Using synthetic and production-scale workloads on Frontier, we characterize the task execution properties of RP across runtime configurations. RP+Flux sustains up to 930 tasks/s, and RP+Flux+Dragon exceeds 1,500 tasks/s with over 99.6% utilization. In contrast, srun peaks at 152 tasks/s and degrades with scale, with utilization below 50%. For IMPECCABLE.v2 drug discovery campaign, RP+Flux reduces makespan by 30-60% relative to srun/Slurm and increases throughput more than four times on up to 1,024. These results demonstrate hybrid runtime integration in RP as a scalable approach for hybrid AI-HPC workloads.

cs.DC

xGFabric: Coupling Sensor Networks and HPC Facilities with Private 5G Wireless Networks for Real-Time Digital Agriculture

Advanced scientific applications require coupling distributed sensor networks with centralized high-performance computing facilities. Citrus Under Protective Screening (CUPS) exemplifies this need in digital agriculture, where citrus research facilities are instrumented with numerous sensors monitoring environmental conditions and detecting protective screening damage. CUPS demands access to computational fluid dynamics codes for modeling environmental conditions and guiding real-time interventions like water application or robotic repairs. These computing domains have contrasting properties: sensor networks provide low-performance, limited-capacity, unreliable data access, while high-performance facilities offer enormous computing power through high-latency batch processing. Private 5G networks present novel capabilities addressing this challenge by providing low latency, high throughput, and reliability necessary for near-real-time coupling of edge sensor networks with HPC simulations. This work presents xGFabric, an end-to-end system coupling sensor networks with HPC facilities through Private 5G networks. The prototype connects remote sensors via 5G network slicing to HPC systems, enabling real-time digital agriculture simulation.

cs.DC

In-Transit Data Transport Strategies for Coupled AI-Simulation Workflow Patterns

Coupled AI-Simulation workflows are becoming the major workloads for HPC facilities, and their increasing complexity necessitates new tools for performance analysis and prototyping of new in-situ workflows. We present SimAI-Bench, a tool designed to both prototype and evaluate these coupled workflows. In this paper, we use SimAI-Bench to benchmark the data transport performance of two common patterns on the Aurora supercomputer: a one-to-one workflow with co-located simulation and AI training instances, and a many-to-one workflow where a single AI model is trained from an ensemble of simulations. For the one-to-one pattern, our analysis shows that node-local and DragonHPC data staging strategies provide excellent performance compared Redis and Lustre file system. For the many-to-one pattern, we find that data transport becomes a dominant bottleneck as the ensemble size grows. Our evaluation reveals that file system is the optimal solution among the tested strategies for the many-to-one pattern.

cs.DC

A Terminology for Scientific Workflow Systems

The term scientific workflow has evolved over the last two decades to encompass a broad range of compositions of interdependent compute tasks and data movements. It has also become an umbrella term for processing in modern scientific applications. Today, many scientific applications can be considered as workflows made of multiple dependent steps, and hundreds of workflow management systems (WMSs) have been developed to manage and run these workflows. However, no turnkey solution has emerged to address the diversity of scientific processes and the infrastructure on which they are implemented. Instead, new research problems requiring the execution of scientific workflows with some novel feature often lead to the development of an entirely new WMS. A direct consequence is that many existing WMSs share some salient features, offer similar functionalities, and can manage the same categories of workflows but also have some distinct capabilities. This situation makes researchers who develop workflows face the complex question of selecting a WMS. This selection can be driven by technical considerations, to find the system that is the most appropriate for their application and for the resources available to them, or other factors such as reputation, adoption, strong community support, or long-term sustainability. To address this problem, a group of WMS developers and practitioners joined their efforts to produce a community-based terminology of WMSs. This paper summarizes their findings and introduces this new terminology to characterize WMSs. This terminology is composed of fives axes: workflow characteristics, composition, orchestration, data management, and metadata capture. Each axis comprises several concepts that capture the prominent features of WMSs. Based on this terminology, this paper also presents a classification of 23 existing WMSs according to the proposed axes and terms.

cs.DC

AI-coupled HPC Workflow Applications, Middleware and Performance

AI integration is revolutionizing the landscape of HPC simulations, enhancing the importance, use, and performance of AI-driven HPC workflows. This paper surveys the diverse and rapidly evolving field of AI-driven HPC and provides a common conceptual basis for understanding AI-driven HPC workflows. Specifically, we use insights from different modes of coupling AI into HPC workflows to propose six execution motifs most commonly found in scientific applications. The proposed set of execution motifs is by definition incomplete and evolving. However, they allow us to analyze the primary performance challenges underpinning AI-driven HPC workflows. We close with a listing of open challenges, research issues, and suggested areas of investigation including the the need for specific benchmarks that will help evaluate and improve the execution of AI-driven HPC workflows.

cs.DC

A Grassroots Network and Community Roadmap for Interconnected Autonomous Science Laboratories for Accelerated Discovery

Scientific discovery is being revolutionized by AI and autonomous systems, yet current autonomous laboratories remain isolated islands unable to collaborate across institutions. We present the Autonomous Interconnected Science Lab Ecosystem (AISLE), a grassroots network transforming fragmented capabilities into a unified system that shorten the path from ideation to innovation to impact and accelerates discovery from decades to months. AISLE addresses five critical dimensions: (1) cross-institutional equipment orchestration, (2) intelligent data management with FAIR compliance, (3) AI-agent driven orchestration grounded in scientific principles, (4) interoperable agent communication interfaces, and (5) AI/ML-integrated scientific education. By connecting autonomous agents across institutional boundaries, autonomous science can unlock research spaces inaccessible to traditional approaches while democratizing cutting-edge technologies. This paradigm shift toward collaborative autonomous science promises breakthroughs in sustainable energy, materials development, and public health.

cs.CY

An Active Learning-Based Streaming Pipeline for Reduced Data Training of Structure Finding Models in Neutron Diffractometry

Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for machine learning models trained on simulated neutron scattering patterns to significantly speed up these tasks have been reported recently. However, the amount of simulated data needed to train these models grows exponentially with the number of structural parameters to be predicted and poses a significant computational challenge. To overcome this challenge, we introduce a novel batch-mode active learning (AL) policy that uses uncertainty sampling to simulate training data drawn from a probability distribution that prefers labelled examples about which the model is least certain. We confirm its efficacy in training the same models with about 75% less training data while improving the accuracy. We then discuss the design of an efficient stream-based training workflow that uses this AL policy and present a performance study on two heterogeneous platforms to demonstrate that, compared with a conventional training workflow, the streaming workflow delivers about 20% shorter training time without any loss of accuracy.

cs.LG

Pilot-Quantum: A Quantum-HPC Middleware for Resource, Workload and Task Management

As quantum hardware advances, integrating quantum processing units (QPUs) into HPC environments and managing diverse infrastructure and software stacks becomes increasingly essential. Pilot-Quantum addresses these challenges as a middleware designed to provide unified application-level management of resources and workloads across hybrid quantum-classical environments. It is built on a rigorous analysis of existing quantum middleware systems and application execution patterns. It implements the Pilot Abstraction conceptual model, originally developed for HPC, to manage resources, workloads, and tasks. It is designed for quantum applications that rely on task parallelism, including (i) hybrid algorithms, such as variational approaches, and (ii) circuit cutting systems, used to partition and execute large quantum circuits. Pilot-Quantum facilitates seamless integration of QPUs, classical CPUs, and GPUs, while supporting high-level programming frameworks like Qiskit and Pennylane. This enables users to efficiently design and execute hybrid workflows across diverse computing resources. The capabilities of Pilot-Quantum are demonstrated through mini-apps -- simplified yet representative kernels focusing on critical performance bottlenecks. We demonstrate the capabilities of Pilot-Quantum through multiple mini-apps, including different circuit executions (e.g., using IBMś Eagle QPU and simulators), circuit cutting, and quantum machine learning scenarios.

quant-ph

Improved Dimensionality Reduction for Inverse Problems in Nuclear Fusion and High-Energy Astrophysics

Many inverse problems in nuclear fusion and high-energy astrophysics research, such as the optimization of tokamak reactor geometries or the inference of black hole parameters from interferometric images, necessitate high-dimensional parameter scans and large ensembles of simulations to be performed. Such inverse problems typically involve large uncertainties, both in the measurement parameters being inverted and in the underlying physics models themselves. Monte Carlo sampling, when combined with modern non-linear dimensionality reduction techniques such as autoencoders and manifold learning, can be used to reduce the size of the parameter spaces considerably. However, there is no guarantee that the resulting combinations of parameters will be physically valid, or even mathematically consistent. In this position paper, we advocate adopting a hybrid approach that leverages our recent advances in the development of formal verification methods for numerical algorithms, with the goal of constructing parameter space restrictions with provable mathematical and physical correctness properties, whilst nevertheless respecting both experimental uncertainties and uncertainties in the underlying physical processes.

cs.LG

Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge

Background: Identification of the interactions and regulatory relations between biomolecules play pivotal roles in understanding complex biological systems and the mechanisms underlying diverse biological functions. However, the collection of such molecular interactions has heavily relied on expert curation in the past, making it labor-intensive and time-consuming. To mitigate these challenges, we propose leveraging the capabilities of large language models (LLMs) to automate genome-scale extraction of this crucial knowledge. Results: In this study, we investigate the efficacy of various LLMs in addressing biological tasks, such as the recognition of protein interactions, identification of genes linked to pathways affected by low-dose radiation, and the delineation of gene regulatory relationships. Overall, the larger models exhibited superior performance, indicating their potential for specific tasks that involve the extraction of complex interactions among genes and proteins. Although these models possessed detailed information for distinct gene and protein groups, they faced challenges in identifying groups with diverse functions and in recognizing highly correlated gene regulatory relationships. Conclusions: By conducting a comprehensive assessment of the state-of-the-art models using well-established molecular interaction and pathway databases, our study reveals that LLMs can identify genes/proteins associated with pathways of interest and predict their interactions to a certain extent. Furthermore, these models can provide important insights, marking a noteworthy stride toward advancing our understanding of biological systems through AI-assisted knowledge discovery.

cs.CL

Deep RC: A Scalable Data Engineering and Deep Learning Pipeline

Significant obstacles exist in scientific domains including genetics, climate modeling, and astronomy due to the management, preprocess, and training on complicated data for deep learning. Even while several large-scale solutions offer distributed execution environments, open-source alternatives that integrate scalable runtime tools, deep learning and data frameworks on high-performance computing platforms remain crucial for accessibility and flexibility. In this paper, we introduce Deep Radical-Cylon(RC), a heterogeneous runtime system that combines data engineering, deep learning frameworks, and workflow engines across several HPC environments, including cloud and supercomputing infrastructures. Deep RC supports heterogeneous systems with accelerators, allows the usage of communication libraries like MPI, GLOO and NCCL across multi-node setups, and facilitates parallel and distributed deep learning pipelines by utilizing Radical Pilot as a task execution framework. By attaining an end-to-end pipeline including preprocessing, model training, and postprocessing with 11 neural forecasting models (PyTorch) and hydrology models (TensorFlow) under identical resource conditions, the system reduces 3.28 and 75.9 seconds, respectively. The design of Deep RC guarantees the smooth integration of scalable data frameworks, such as Cylon, with deep learning processes, exhibiting strong performance on cloud platforms and scientific HPC systems. By offering a flexible, high-performance solution for resource-intensive applications, this method closes the gap between data preprocessing, model training, and postprocessing.

cs.DC